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Compound Detail

CHEMBL504502

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O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3ccc4ccccc4c3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL504502
Phase Preclinical
Structure Type MOL
InChI Key XVJPIAMQANSGCO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

729.3
MW (Da)
9.07
ALogP
5
HBA
2
HBD
97.6
PSA (Ų)
0.12
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H37ClN2O5S
MW 729.30
Aromatic Rings 7
Heavy Atoms 52
NP-Likeness -0.84

Activity Summary

IC50 2 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Blood
CHEMBL613615
 IC50 6.85 6.85 140.0 1
Unchecked
CHEMBL612545
 IC50 6.64 6.64 230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Blood IC50 = 140.0 nM 6.85 Inhibition of TXB2 production in Sprague-Dawley rat whole blood 18498150
Unchecked IC50 = 230.0 nM 6.64 Inhibition of cytosolic phospholipase A2alpha by GLU micelle assay 18498150

Literature References

PubMed DOI Target Context # Activities
18498150 10.1021/jm701467e Unchecked 1
18498150 10.1021/jm701467e Blood 1

Data from ChEMBL 36 via Core Engine